#!/bin/sh

. ./functions || { echo "current dir is not the test dir" ; exit 1; }

info="
   energy_hsrohf
   ------------------
   Molecule:         O2
   Wave Functions:   HSROHF + MP2 with open shell orbitals frozen
   Test Purpose:     High spin ROHF and MP2 with open shell orbitals frozen
"

molecule="BASIS
cc-pVDZ
O2 - Oxygen molecule - cc-pVDZ

    1              
        8.    2
O     0.00000000     0.00000000     1.1405
O     0.00000000     0.00000000    -1.1405
"

dalton="**DALTON
.RUN WAVE
.DIRECT
**WAVE FUNCTION
.HF
.MP2
*SCF INPUT
.DOUBLY
 3 1 1 0 2 0 0 0
.SINGLY
 0 0 0 0 0 1 1 0
.NODIIS
*MP2 INPUT
.PRINT
 5
**END OF
"

test="
check_scf_energy HF -149.608171287437 1e-6
check_MP2_energy    -149.4423634226   1e-5
"

check_gen_input "$0" "$info" "$molecule" "$dalton" "$test"

